(E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide

C17H16N2O3 — CID 674235

IUPAC(E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIInChI=1S/C17H16N2O3/c20-17(18-13-12-14-4-2-1-3-5-14)11-8-15-6-9-16(10-7-15)19(21)22/h1-11H,12-13H2,(H,18,20)/b11-8+
InChIKeyKYCAMTAUNYQBGO-DHZHZOJOSA-N
MW296.33 g/mol
LogP2.97
Rot. Bonds6

About (E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 674235) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
PubChem CID674235
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIInChI=1S/C17H16N2O3/c20-17(18-13-12-14-4-2-1-3-5-14)11-8-15-6-9-16(10-7-15)19(21)22/h1-11H,12-13H2,(H,18,20)/b11-8+
InChIKeyKYCAMTAUNYQBGO-DHZHZOJOSA-N
XLogP2.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide (CID 674235) is (E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is KYCAMTAUNYQBGO-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-17(18-13-12-14-4-2-1-3-5-14)11-8-15-6-9-16(10-7-15)19(21)22/h1-11H,12-13H2,(H,18,20)/b11-8+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 296.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 674235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).